Description of the Acid/Base Behavior of Organic Phosphines Using ab initio and Chemometric Approaches

Author(s): Regis T. Santiago, Felipe A. La Porta, Marcus V.J. Rocha, Teodorico C. Ramalho, Matheus P. Freitas, Elaine F.F. da Cunha

Journal Name: Letters in Organic Chemistry

Volume 7 , Issue 7 , 2010

Become EABM
Become Reviewer

Abstract:

The concept FERMO emerges as a tool to investigate the role of molecular orbitals used to describe the chemical bonds. Thus, calculations were carried out with a set of phosphines. Our data suggest that different molecular orbitals, beyond HOMO, can be used to describe the behavior of acid-base reactions.

Keywords: FERMO, HOMO-LUMO, molecular orbital, organic phosphines, Frontier Effective-for-Reaction Molecular Orbital, Density Functional Theory, acetonitrile, polarizable continuum model, Chemometric Analysis, principal component analysis, MLR model, B3LYP

Rights & PermissionsPrintExport Cite as

Article Details

VOLUME: 7
ISSUE: 7
Year: 2010
Page: [552 - 556]
Pages: 5
DOI: 10.2174/157017810793362253
Price: $65

Article Metrics

PDF: 18